1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate

C10H18O7SSi — CID 175119003

IUPAC1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate
SMILESCO[Si](OC)(OC)OC(=O)/C=C\C(=O)OCCCS
InChIInChI=1S/C10H18O7SSi/c1-13-19(14-2,15-3)17-10(12)6-5-9(11)16-7-4-8-18/h5-6,18H,4,7-8H2,1-3H3/b6-5-
InChIKeyNIGAFNHCIBDSGF-WAYWQWQTSA-N
MW310.40 g/mol
LogP0.32
Rot. Bonds9

About 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate

1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate (PubChem CID 175119003) has the molecular formula C10H18O7SSi and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate
PubChem CID175119003
Molecular FormulaC10H18O7SSi
Molecular Weight310.40 g/mol
Exact Mass310.05
IUPAC Name1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate
SMILESCO[Si](OC)(OC)OC(=O)/C=C\C(=O)OCCCS
InChIInChI=1S/C10H18O7SSi/c1-13-19(14-2,15-3)17-10(12)6-5-9(11)16-7-4-8-18/h5-6,18H,4,7-8H2,1-3H3/b6-5-
InChIKeyNIGAFNHCIBDSGF-WAYWQWQTSA-N
XLogP0.32
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-(3-sulfanylpropyl) but-2-enedioate
CID 54125586
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
3-trimethoxysilylpropyl 3-sulfanylprop-2-enoate
CID 142736749
CID 57489595
CID 57489595
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
CID 88760304
1-O-octyl 4-O-trihexylsilyl but-2-enedioate
CID 123602315
dihexyl (Z)-but-2-enedioate
CID 5271573
dioctyl but-2-enedioate
CID 18011
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
didodecyl (Z)-but-2-enedioate
CID 5354846
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate?
The IUPAC name of 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate (CID 175119003) is 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate?
The canonical SMILES for 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate is CO[Si](OC)(OC)OC(=O)/C=C\C(=O)OCCCS.
What is the InChIKey of 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate?
The InChIKey is NIGAFNHCIBDSGF-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H18O7SSi/c1-13-19(14-2,15-3)17-10(12)6-5-9(11)16-7-4-8-18/h5-6,18H,4,7-8H2,1-3H3/b6-5-.
What are the key properties of 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate?
1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate has a molecular weight of 310.40 g/mol, XLogP of 0.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-sulfanylpropyl) 4-O-trimethoxysilyl (Z)-but-2-enedioate is sourced from PubChem (CID 175119003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).